"Molecule ChEMBL ID","Smiles","pIC50"
"CHEMBL1824331","COc1ccc(CNC(=O)Nc2cc(-c3cccnc3F)ccn2)cc1",7.01
"CHEMBL368246","CC(C)C(=O)N1CCn2cc(C3=C(c4cnc5ccccn45)C(=O)NC3=O)c3cccc(c32)C1",8.3
"CHEMBL1086427","CCCC(=O)Nc1n[nH]c2c(F)c(Cl)c(-c3ccccc3)cc12",8.22
"CHEMBL293542","COc1cccc(C2=C(c3cn(C)c4ccccc34)C(=O)NC2=O)c1",7.05
"CHEMBL102714","Cn1cc(C2=C(c3ccc(Cl)cc3Cl)C(=O)NC2=O)c2ccccc21",7.04
"CHEMBL132223","O=C1NC(=O)C2=C1c1cn(c3ncccc13)CCOCCOCCn1cc2c2cccnc21",6.21
"CHEMBL26101","CCn1sc(=O)n(CC)c1=S",4.7
"CHEMBL594755","Cc1occc1-c1nc(N)c(OC[C@@H](N)Cc2ccccc2)cc1-c1cnc2[nH]nc(C)c2n1",6.55
"CHEMBL328627","CCn1c2c(c3cc(Br)ccc31)CC(=O)Nc1ccccc1-2",5.82
"CHEMBL260163","O=C(Nc1n[nH]c2cc(-c3ccc(O)cc3)ccc12)C1CC1",7.82
"CHEMBL322970","O=C1NC(=O)C(c2ccccc2[N+](=O)[O-])=C1Nc1ccc(O)c(Cl)c1",6.98
"CHEMBL351801","O=C1NC(=O)C(c2cccc(Cl)c2)=C1Nc1cccc(O)c1",5.83
"CHEMBL346066","O=C1NC(=O)C(c2ccccc2[N+](=O)[O-])=C1Nc1cccc(Cl)c1",6.98
"CHEMBL156263","COc1ccccc1C1=C(Nc2ccccc2)C(=O)NC1=O",6.67
"CHEMBL497196","c1cc(-c2cnn3nc(N4CCCC4)ccc23)nc(NC2CC2)n1",4.6
"CHEMBL513330","Clc1ccc(CNc2nccc(-c3cnn4ncccc34)n2)cc1",5
"CHEMBL495545","CN1CCN(c2ccc(Nc3nccc(-c4cnn5ncccc45)n3)cc2)CC1",6.7
"CHEMBL255905","OC12CC3CC(C1)CC(Nc1nc(N[C@H]4CC[C@H](O)CC4)ncc1C(F)(F)F)(C3)C2",7.39
"CHEMBL253748","O=C(O)c1ccc(Nc2ncc([N+](=O)[O-])c(NC34CC5CC(CC(C5)C3)C4)n2)cc1",7.58
"CHEMBL182419","O=C(Nc1ncnc2oc(-c3cccnc3)cc12)C1CCCC1",8.3
"CHEMBL337300","O=Nc1c(-c2c(O)[nH]c3ccc(I)cc23)[nH]c2ccccc12",8.05
"CHEMBL549804","CCCCNc1nccc(-c2cc(C(=O)NCCCc3cccnc3)c(=O)[nH]n2)n1",7.44
"CHEMBL513040","Clc1ccccc1CSc1nnc(-c2ccc3c(c2)CCO3)o1",6.7
"CHEMBL99779","O=C1Cc2c([nH]c3ccc(Br)cc23)-c2ccccc2N1Cc1ccccc1",5
"CHEMBL584976","C[S+]([O-])c1ccc(-c2coc3ccc(-c4nnc(N)o4)cc23)cc1",7.89
"CHEMBL288064","Ic1cccc(CSc2nnc(-c3ccncc3)o2)c1",6.41
"CHEMBL259850","COc1ccc(CNC(=O)Nc2ncc([N+](=O)[O-])s2)cc1",6.98
"CHEMBL3093043","Cn1c(CCCc2ccccc2)nc(-c2ccncc2)cc1=O",7.05
"CHEMBL2334797","O=C1CC(c2ccc(Cl)cc2)Sc2ccccc2N1Cc1ccccc1[N+](=O)[O-]",4.15
"CHEMBL299756","N#Cc1ccc2[nH]c3c(c2c1)CC(=O)Nc1ccccc1-3",8
"CHEMBL1834114","Nc1c(F)c(NCCCc2ccccc2)c(F)c2c1c(=O)c(C(=O)O)cn2C1CC1",7.35
"CHEMBL489210","Cn1cc(C2=C(c3coc4cc(O)ccc34)C(=O)NC2=O)c2cc(F)ccc21",8.46
"CHEMBL1801611","O=C(CI)c1ccc(Br)cc1",5.52
"CHEMBL142327","Cc1ccsc1C(=O)CCl",4.12
"CHEMBL284861","Cn1sc(=O)n(Cc2ccccc2)c1=O",5.7
"CHEMBL2071201","Cn1cc(Nc2ncc(Br)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)cn1",7.47
"CHEMBL337300","O=Nc1c(-c2c(O)[nH]c3ccc(I)cc23)[nH]c2ccccc12",8.05
"CHEMBL4073799","N=C1N[C@H]2c3c([nH]c(Br)c3Br)C(=O)C3CCC[C@@]32N1",5.52
"CHEMBL259850","COc1ccc(CNC(=O)Nc2ncc([N+](=O)[O-])s2)cc1",7
"CHEMBL451857","Fc1cccc(CNc2nnc(-c3ccc4c(c3)CCO4)o2)c1",6.48
"CHEMBL513878","COc1ccc(CSc2nnc(C3=CC=C4NC=CN4C3)o2)cc1C(F)(F)F",8.19
"CHEMBL3969996","O=C1N/C(=N/c2ccccc2)S/C1=C\c1ccc(F)cc1",7.4
"CHEMBL461261","Cn1cnc2ccc(-c3nnc(SCc4cccc(C(F)(F)F)c4)o3)cc21",8.03
"CHEMBL388978","CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4",7.73
"CHEMBL440411","O=C1Nc2ccc(S(=O)(=O)O)cc2/C1=C1/Nc2ccccc2/C1=N\O",7.1
"CHEMBL402932","O=C(O)c1ccc(Nc2ncc3nnn(-c4ccccc4)c3n2)cc1",7.31
"CHEMBL24537","Cn1sc(=O)n(-c2ccc(Cl)cc2)c1=O",5.4
"CHEMBL497564","c1cc(Nc2nccc(-c3cnn4ncccc34)n2)cc(-c2cocn2)c1",8.1
"CHEMBL574600","Cc1nc(-c2ccc3occ(-c4ccc([S+](C)[O-])cc4)c3c2)no1",6.17
"CHEMBL574588","Cc1ccc(-c2ccc3occ(-c4ccc([S@+](C)[O-])cc4)c3c2)o1",7.47
"CHEMBL596006","O=C(CBr)c1sc(Br)cc1Br",6
"CHEMBL398621","Clc1ccccc1-c1cc(NCOc2cccnc2)n2ncc(Br)c2n1",7.46
"CHEMBL326705","Nc1nonc1-n1nnc(-c2n[nH]c(-c3ccncc3)n2)c1CN1CCCCC1",6.55
"CHEMBL431933","Cn1cc(C2=C(c3ccccc3Cl)C(=O)NC2=O)c2ccccc21",8.44
"CHEMBL3911190","O=C(CNC(=O)c1cnc2[nH]cc(-c3ccccc3)c2c1)NCCc1c[nH]c2ccccc12",5.84
"CHEMBL3734911","COc1ccc2[nH]nc(C(=O)NCC3CCN(CCC4CCCC(C)C4)CC3)c2c1",6.44
"CHEMBL490044","COc1ccc(COc2ccc3c(C4=C(c5cn(C)c6ccc(Br)cc56)C(=O)NC4=O)coc3c2)cc1",6.47
"CHEMBL3735527","C/C=C/C(=O)NCCCN1CCC(CNC(=O)c2n[nH]c3ccc(OC)cc23)CC1",5.82
"CHEMBL206109","NS(=O)(=O)c1ccc(Nc2cc(OCC3CCCCC3)nc3ncnn23)cc1",4.54
"CHEMBL2024370","Br.COc1ccc(-c2n/c(=N\Cc3cccnc3)sn2-c2ccccc2)cc1",5.92
"CHEMBL2207941","CCCCCCCCCCCCCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](COP(=O)(O)O)C(=O)N1CCC[C@@H]1C(=O)O",4.4
"CHEMBL2203561","COc1cnc(COc2ccc(F)cc2)cc1-c1cc2c([nH]1)CCNC2=O",5.11
"CHEMBL3765711","O=C(/C=C/c1ccc(OCc2cc(F)cc(F)c2)cc1)CC(=O)/C=C/c1ccc(OCc2cc(F)cc(F)c2)cc1",5.01
"CHEMBL2163999","N[C@H]1CC[C@H](Nc2cc(Nc3ccc(F)c(Cl)c3)n3nccc3n2)CC1",4.64
"CHEMBL388978","CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4",8.27
"CHEMBL3938724","O=C(/C=C/c1cnc2[nH]cc(-c3ccccc3)c2c1)NCCc1ccccn1",7.72
"CHEMBL3735627","COCCN1CCC(CNC(=O)c2n[nH]c3ccc(-c4ccc(OC)nc4)cc23)CC1",6.1
"CHEMBL403233","O[C@]12C=C(c3nccc4c3[nH]c3ccccc34)[C@@H]3CCN(CCCC/C=C\CC1)C[C@@]31C[C@@H]3/C=C\CCCCN3[C@@H]21",5
"CHEMBL428596","O=C(O)c1ccc(Nc2ncc(C3C=NN=N3)c(Nc3ccccc3)n2)cc1",5.93
"CHEMBL347419","O=C1NC(=O)C(c2ccc(Cl)cc2)=C1Nc1cccc(O)c1",6.39
"CHEMBL362558","O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cc(F)cc13)CN(C(=O)N1CCCCC1)CC2",9.15
"CHEMBL4283032","Cc1ccc(CNC(=O)c2ccc(C3CC(=O)N(Cc4ccccc4[N+](=O)[O-])c4ccccc4S3)cc2)cc1",4.75
"CHEMBL2334796","O=C1CC(c2ccc(F)cc2)Sc2ccccc2N1Cc1ccccc1[N+](=O)[O-]",4.09
"CHEMBL3091536","Cn1c(N2CCO[C@@H](c3ccc(F)cc3)C2)nc(-c2ccncn2)cc1=O",7.92
"CHEMBL2177142","COc1cc(C2=C(c3c[nH]c4ccncc34)C(=O)NC2=O)cc(OC)c1OC",7.4
"CHEMBL260138","N#CCCc1ccc2c(c1)-c1[nH]c3ccc([N+](=O)[O-])cc3c1CC(=O)N2",9.1
"CHEMBL410926","CN1CCC(C(=O)Nc2n[nH]c3nc(-c4ccc(O)cc4)ccc23)CC1",7.92
"CHEMBL407958","O=C(Nc1n[nH]c2nc(-c3ccccc3)c(-c3ccccc3)cc12)C1CC1",6.38
"CHEMBL257834","CC(C)(C)CN1CCC(NC(=O)c2csc(NC(=O)c3ccc4cc5n(c4c3)C3(CCC3)CNC5=O)n2)CC1",6.04
"CHEMBL3736449","Cc1ccc(-c2ccc3[nH]nc(C(=O)NCC4CCN(CCc5ccccc5)CC4)c3c2)cn1",7.4
"CHEMBL403562","CCOc1cccc2c3ccnc(C4=C[C@@]5(O)CC/C=C\CCCCN6CCC4[C@]4(C[C@@H]7/C=C\CCCCN7[C@@H]54)C6)c3n(CC)c12",4.98
"CHEMBL569595","CSc1ccc(/C=C2\NC(=O)NC2=O)cc1",5.16
"CHEMBL2391131","COc1ccc(-c2ccc(CSc3nnc(-c4ccncc4)o3)cc2)cc1",6.75
"CHEMBL2391117","Fc1cc(F)cc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCO5)o3)cc2)c1",6.71
"CHEMBL2391120","O=[N+]([O-])c1cccc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCO5)o3)cc2)c1",7.07
"CHEMBL323012","CCN(CC)Cc1c(C(=O)NCCc2ccncc2)nnn1-c1nonc1N",4.93
"CHEMBL259998","NC1(c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1",6.22
"CHEMBL1834315","Nc1c(F)c(NCCNc2ccccn2)cc2c1c(=O)c(C(=O)O)cn2C1CC1",7.89
"CHEMBL325654","COc1cc2c(cc1OC)-c1[nH]c3ccc(C#N)cc3c1CC(=O)N2",7.75
"CHEMBL334084","COc1ccc2c(c1)NC(=O)Cc1c-2[nH]c2ccc(C(F)(F)F)cc12",6.62
"CHEMBL4204627","O=C1NC(=S)S/C1=C\c1cccc(OCCOc2ccc([N+](=O)[O-])cc2)c1",5.59
"CHEMBL261249","NCC1CCN(c2ncnc3[nH]ccc23)CC1",4.96
"CHEMBL569998","Cc1ccc(-c2ccnc(Nc3ccc(S(N)(=O)=O)cc3)n2)s1",6.7
"CHEMBL256559","Cc1ccc(C)c(N2CCN(CCCNC(=O)c3nc(-c4cncnc4)no3)CC2)c1",5.47
"CHEMBL402228","COc1ccccc1N1CCN(CCCNC(=O)c2nc(-c3cccnc3)no2)CC1",6.39
"CHEMBL156379","O=C1NC(=O)C(c2cccc([N+](=O)[O-])c2)=C1Nc1ccc(Cl)c(C(=O)O)c1",7.58
"CHEMBL261129","CN1CCC(C(=O)Nc2n[nH]c3nc(-c4ccc(O)cc4)c(Br)cc23)CC1",9
"CHEMBL1086640","CCCC(=O)Nc1n[nH]c2cc(C(F)(F)F)ccc12",6.71
"CHEMBL336961","O=C1Cc2c([nH]c3ccc(Br)cc23)-c2ncccc2N1",7.75
"CHEMBL287508","COc1ccc(-c2csc3c2-n2cccc2C3=O)cc1O",5.82
"CHEMBL260664","O=C(Nc1n[nH]c2nc(-c3ccc(O)cc3)c(Cl)cc12)C1CC1",9
"CHEMBL258701","CCCC(=O)Nc1n[nH]c2ncc(-c3ccccc3)cc12",7.25
"CHEMBL418690","COc1cccc(-n2ncc3c(N/N=C/c4ccc(S(=O)(=O)NCCN(C)C)cc4)ncnc32)c1",8
"CHEMBL53745","Cn1cc(C2=C(c3cccs3)C(=O)NC2=O)c2ccccc21",7.66
"CHEMBL402228","COc1ccccc1N1CCN(CCCNC(=O)c2nc(-c3cccnc3)no2)CC1",4.64
"CHEMBL399493","O=C1CCCN2[C@@H](CC1)C[C@]13CN4CCCC/C=C\CC[C@](O)(C=C(c5nccc6c5[nH]c5ccccc56)C1CC4)[C@H]23",4.6
"CHEMBL489422","Cn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cc(Br)ccc21",7.68
"CHEMBL77066","COc1ccc(-c2cc3[nH]ccnc-3n2)cc1",5.96
"CHEMBL233554","CN(C)CCNS(=O)(=O)c1ccc(-c2ccc(/C=C3\SC(=N)NC3=O)o2)cc1",6.29
"CHEMBL250714","O=C(NCc1ccccc1)c1ccc(O)c2[nH]c(-c3ccccc3)nc12",6.06
"CHEMBL2334798","O=C1CC(c2ccc(Br)cc2)Sc2ccccc2N1Cc1ccccc1[N+](=O)[O-]",4.17
"CHEMBL2334795","O=C1CC(Cc2ccccc2)Sc2ccccc2N1Cc1ccccc1[N+](=O)[O-]",4.64
"CHEMBL2334786","O=C1CC(c2ccccc2)Sc2ccccc2N1Cc1ccccc1",4.37
"CHEMBL186290","Cc1cc2c3c(c1)c(C1=C(c4cnc5ccccn45)C(=O)NC1=O)cn3CCN(C(=O)N1CCCCC1)C2",8.28
"CHEMBL406062","CCCC(=O)Nc1n[nH]c2ncc(-c3ccc4ccccc4c3)cc12",6.77
"CHEMBL309347","COc1ccc(-c2[nH]c3nccnc3c2C(C)C)cc1",6.3
"CHEMBL360304","CN(C)CCCn1nc(C2=C(c3cn(-c4cccc5ccccc45)c4ccccc34)C(=O)NC2=O)c2ccccc21",6.05
"CHEMBL1096626","CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(OC[C@@H](N)c3ccccc3)cc21",5.98
"CHEMBL347681","O=C1NC(=O)C(c2ccc([N+](=O)[O-])cc2)=C1Nc1cc(Cl)c(O)c(Cl)c1",7.15
"CHEMBL296586","O=C1Cc2c([nH]c3ccc(Br)cc23)-c2ccccc2N1",7.64
"CHEMBL302048","COc1ccc(/C=N/Nc2ncnc3c2cnn3-c2cccc(OC)c2)cc1",7.5
"CHEMBL3752684","NC1=NC(c2ccc(F)cc2)NC(=O)N1",4.83
"CHEMBL256307","O=C(O)c1ccc(Nc2ncc(F)c(Nc3ccccc3)n2)cc1",5.38
"CHEMBL257370","OC12CC3CC(C1)CC(Nc1nc(N[C@H]4CC[C@H](O)CC4)ncc1Cl)(C3)C2",6.64
"CHEMBL337300","O=Nc1c(-c2c(O)[nH]c3ccc(I)cc23)[nH]c2ccccc12",8.05
"CHEMBL363058","CC(C)OC(=O)N1CCn2cc(C3=C(c4cnc5ccccn45)C(=O)NC3=O)c3cccc(c32)C1",7.82
"CHEMBL111620","O=C1NC(=O)C(c2cn(CCCO)c3ncccc23)=C1c1ncc(C(F)(F)F)cc1Cl",7.58
"CHEMBL2386094","O=C1NC(=O)C(c2cn3c4c(cc(F)cc24)CN(C(=O)N2CCOCC2)CC3)=C1c1coc2ccccc12",10.89
"CHEMBL321529","O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCOCCN(CCO)CCOCCn1cc2c2ccccc21",7.4
"CHEMBL4555253","CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)c3ccoc3)c2)[nH]1",5.44
"CHEMBL4591390","CC(=O)Nc1cc(-c2[nH]c(SCc3ccccc3)nc2-c2ccc(F)cc2)ccn1",6.25
"CHEMBL4536012","CCc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)C3CC3)c2)[nH]1",6.31
"CHEMBL2022419","Cl.c1ccc(-n2s/c(=N/Cc3cccnc3)nc2-c2cccc3ccccc23)cc1",6.05
"CHEMBL2022416","Br.Cc1n/c(=N\Cc2cccnc2)sn1-c1ccccc1",6.22
"CHEMBL340776","O=C1NC(=O)C2=C1c1cn(c3ncccc13)CCOCCOCCOCCn1cc2c2cccnc21",7.47
"CHEMBL160743","CSc1ccc(NC2=C(c3cccc(Cl)c3)C(=O)NC2=O)cc1",6.27
"CHEMBL398670","CCc1cc(NCc2cccnc2)n2ncc(Br)c2n1",6.04
"CHEMBL260929","O=C(Nc1n[nH]c2cc(-c3ccc[nH]3)ccc12)C1CC1",6.5
"CHEMBL254758","Cc1cc(C)cc(N2CCN(CCCNC(=O)c3nc(-c4cccnc4)no3)CC2)c1",6.05
"CHEMBL303630","COc1cccc(-n2ncc3c(N/N=C/c4ccc(N)cc4)ncnc32)c1",8.6
"CHEMBL2312654","Cc1cc(-c2cnc(Nc3cc(Cl)cc(Cl)c3)nc2NC2CCC(N(C)C)CC2)on1",5.11
"CHEMBL3091546","Cn1c(N2CCOC(c3ccccc3)C2)nc(-c2ccncc2)cc1=O",7.29
"CHEMBL1210310","O=C(Nc1ncnc2[nH]c(-c3cccc(Cl)c3)nc12)C1CC1",6.44
"CHEMBL1099297","CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(O[C@@H](CCN)c3ccccc3)cc21",7.39
"CHEMBL4085821","COc1ccccc1C1CN(c2nc(-c3ccncc3)cc(=O)n2C)CCN1.Cl",8.74
"CHEMBL4064440","CC(C)N1CCN(c2nc(-c3ccncn3)cc(=O)n2C)[C@H](C)C1",7.89
"CHEMBL1088149","COc1ccc(C2=C(c3cn(C)c4ccccc34)C(=O)NC2=O)c(OC)c1",8.62
"CHEMBL258029","Cc1cccc(N2CCN(CCCNC(=O)c3nc(-c4cncnc4)no3)C(C)C2)c1",5.58
"CHEMBL255284","Cc1ccc(N2CCN(CCCNC(=O)c3nc(-c4cccnc4)no3)CC2)c(C)c1",5.84
"CHEMBL4126413","COc1ccccc1Nc1ncc(Cl)c(-c2ccc(C(N)=O)c(C(C)C)c2)n1",4.7
"CHEMBL449063","O=c1sn(-c2ccccc2)c(=O)n1CCCl",6.26
"CHEMBL2024363","Br.CCCCC/N=c1\nc(-c2ccccc2)n(-c2ccccc2)s1",5.85
"CHEMBL105348","O=C(CBr)c1ccc(C(F)(F)F)cc1",5.3
"CHEMBL2064522","c1cc(-c2nnn[nH]2)ccc1CSc1nnc(-c2ccc3c(c2)OCO3)o1",6.76
"CHEMBL469507","COc1ccc(CSc2nnc(-c3ccc4[nH]ncc4c3)o2)cc1C(F)(F)F",7.8
"CHEMBL3110142","Cc1ccccc1-n1nc(C)c2c3c(c4cccn4c21)C(=O)NC3=O",6.36
"CHEMBL2386098","NCCn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cc(Br)ccc21",6.94
"CHEMBL2048658","CCS(=O)(=O)Nc1ccc(CCNC(=O)c2ccnc3[nH]c(-c4ccccc4)nc23)cc1",7.85
"CHEMBL2048677","COc1ccncc1NC(=O)c1ccnc2[nH]c(-c3ccc(F)cc3)nc12",8.52
"CHEMBL1097974","CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(CCCN)cc21",4.88
"CHEMBL4104714","Cn1c(N2CCNC(c3ccc(Cl)cc3)C2)nc(-c2ccncn2)cc1=O",8.77
"CHEMBL4160653","COc1ccc2c(c1)c(/C=C1\SC(=O)NC1=O)cn2C",5.26
"CHEMBL4763674","CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCOCCOCCOCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O",7.13
"CHEMBL305477","COc1cccc(/C=N/Nc2ncnc3c2cnn3-c2cccc(OC)c2)c1",7.6
"CHEMBL361833","N[C@H]1CC[C@H](Nc2cc(Nc3ccc(S(=O)(=O)c4ccccc4)cc3)n3ncc(Br)c3n2)CC1",5.28
"CHEMBL316512","O=C1Cc2c([nH]c3cc(Cl)cc(Cl)c23)-c2ccccc2N1",5.3
"CHEMBL98153","O=C1Cc2c([nH]c3ccc(Cl)cc23)-c2ccccc2N1",7.62
"CHEMBL325817","O=C1NC(=O)C(c2cn(CCCO)c3ncccc23)=C1c1ccccc1C(F)(F)F",7.85
"CHEMBL1081198","O=C(Nc1cccc(-c2cn3ccnc3c(NCc3ccncc3)n2)c1)Nc1cccc(C(F)(F)F)c1",4.3
"CHEMBL3719193","C[C@@H]1CN(c2ccccc2)CCN1c1nc(-c2ccncn2)cc(=O)n1C",8.85
"CHEMBL1095038","CCCC(=O)Nc1n[nH]c2cc(-c3cc(F)cc(F)c3)ccc12",5.57
"CHEMBL2024372","Br.CCOC(=O)C/N=c1\nc(-c2ccc(OC)cc2)n(-c2ccccc2)s1",6.3
"CHEMBL2386111","COCCn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cc(OC)ncc21",6.9
"CHEMBL1957955","O=C(NCCCn1cnc(Cl)c1Cl)c1ccc(O)c2[nH]c(-c3ccc(Cl)cc3Cl)nc12",8.22
"CHEMBL3911190","O=C(CNC(=O)c1cnc2[nH]cc(-c3ccccc3)c2c1)NCCc1c[nH]c2ccccc12",5.84
"CHEMBL406863","NCC1(c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1",6.3
"CHEMBL316485","CN1C(=O)Cc2c([nH]c3ccc(Br)cc23)-c2ccccc21",5.68
"CHEMBL1957080","CNC(=O)c1ccc(CNC(=O)c2ncoc2-c2ccc(OC)cc2)cc1",6.6
"CHEMBL1957083","COc1ccc(-c2ocnc2C(=O)NCc2ccccn2)cc1",5.7
"CHEMBL1957227","COc1ccc(-c2ocnc2C(=O)NCc2ccnc(C(F)(F)F)c2)cc1Cl",7
"CHEMBL1957230","COc1ccc(-c2ocnc2C(=O)NCCc2ccncc2)cc1Cl",5.7
"CHEMBL6291","Cn1cc(C2=C(c3cn(CCCSC(=N)N)c4ccccc34)C(=O)NC2=O)c2ccccc21",8.55
"CHEMBL568905","O=C1NC(=O)/C(=C/c2ccc(-c3ccsc3)cc2)N1",5.19
"CHEMBL3410096","O=C1NCCCc2cc(-c3ccnc(NC(=O)C4CC4)c3)ccc21",8.62
"CHEMBL1957095","COc1ccc(-c2ocnc2C(=O)NCc2ccncc2)cc1-c1ccncc1",4.4
"CHEMBL1957947","CS(=O)(=O)Nc1ccc(CCNC(=O)c2ccc(O)c3[nH]c(-c4ccc(Cl)cc4)nc23)cc1",8.15
"CHEMBL26241","CCn1sc(=O)n(Cc2ccccc2)c1=O",5.15
"CHEMBL549286","Cn1cc(C2=C(c3cn(CCN4CCOCC4)c4ccccc34)C(=O)NC2=O)c2ncccc21",6.05
"CHEMBL3648680","Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CC[C@@H](N)[C@H](F)CC1",4.64
"CHEMBL573487","Cc1ccc(-c2ccc3occ(-c4cccc([S+](C)[O-])c4)c3c2)o1",6.68
"CHEMBL120664","O=C1Cc2c([nH]c3ccc(C(F)(F)F)cc23)-c2cc(C#CC3(O)CCCCC3)ccc2N1",5.7
"CHEMBL403405","COc1cccc(Nc2nccc(C3=C(c4ccccc4)NN4C=CC=CC34)n2)c1",7.52
"CHEMBL361567","COc1ccc(-c2oc3ncnc(N)c3c2-c2cccnc2)cc1",7.1
"CHEMBL102953","O=C(CBr)c1ccccc1",5.3
"CHEMBL332359","COc1ccc2c(c1)NC(=O)Cc1c-2[nH]c2ccc(C#N)cc12",6.89
"CHEMBL1093747","CCCC(=O)Nc1n[nH]c2cc(-c3ccc(O)cc3)c(Br)cc12",7.16
"CHEMBL1940983","C[C@H]1COc2c(NCCCn3ccnc3)c(F)c(N)c3c(=O)c(C(N)=O)cn1c23",6.75
"CHEMBL180814","CC(C)c1cnn2c(Nc3ccc(S(=O)(=O)N(C)C)cc3)cc(O[C@H]3CC[C@H](N)CC3)nc12",4.55
"CHEMBL261883","O=C(Nc1n[nH]c2nc(-c3ccccc3)c(Cl)cc12)C1CC1",6.63
"CHEMBL178769","CN(C)S(=O)(=O)c1ccc(Nc2cc(N[C@H]3CC[C@H](N)CC3)nc3c(Br)cnn23)cc1Cl",5.06
"CHEMBL302490","COc1cccc(-n2ncc3c(N/N=C/c4ccncc4)ncnc32)n1",7.4
"CHEMBL156563","CSc1ccc(NC2=C(c3ccccc3Cl)C(=O)NC2=O)cc1",6.79
"CHEMBL434484","CSc1ccc(NC2=C(c3ccccc3)C(=O)NC2=O)cc1",6.39
"CHEMBL3736164","COCCN1CCC(CNC(=O)c2n[nH]c3ccc(-c4ccccc4)cc23)CC1",6.7
"CHEMBL3735382","COc1ccc2[nH]nc(C(=O)NCC3CCN(C)CC3)c2c1",5.92
"CHEMBL1081973","Cn1cc(C2=C(c3cccc(CC(O)CO)c3)C(=O)NC2=O)c2cc(F)ccc21",8.74
"CHEMBL1087380","Cn1cc(C2=C(c3cccnc3)C(=O)NC2=O)c2ccccc21",7.38
"CHEMBL1087242","COc1ccc(C2=C(c3cn(C)c4ccccc34)C(=O)NC2=O)cc1OC",8.18
"CHEMBL296682","Nc1nccc(-c2c[nH]c3c(Br)ccc(O)c23)n1",5.6
"CHEMBL521774","COc1ccc2c(C3=C(c4cn(C)c5cc(Cl)c(F)cc45)C(=O)NC3=O)coc2c1",6.06
"CHEMBL2037482","CCCCCCCCCCCC(=O)NNC(=O)c1c(O)c2ccccc2n(CC)c1=O",5.52
"CHEMBL1091082","CCCC(=O)Nc1n[nH]c2cc(Cl)c(-c3ccc(F)cc3)cc12",6.89
"CHEMBL3736035","COc1ccc(-c2ccc3[nH]nc(C(=O)NCC4CCN(Cc5ccc(C(=O)O)o5)CC4)c3c2)cn1",7.7
"CHEMBL4535643","Nc1ncc(-c2ccncc2)cc1NC(=O)c1ccnc(NC(=O)C2CC2)c1",6.7
"CHEMBL1834110","Nc1c(F)c(NC2CCCCC2)c(F)c2c1c(=O)c(C(=O)O)cn2C1CC1",6.22
"CHEMBL1086174","CCCC(=O)Nc1n[nH]c2cc(-c3ccccc3)ccc12",5.89
"CHEMBL337642","O=C1NC(=O)C2=C1c1cn(c3ncccc13)CCOCCOCCOCCOCCn1cc2c2cccnc21",7.47
"CHEMBL270265","CCCC1=C(c2nnc(C)o2)C(c2cccc(C#N)c2Br)c2c[nH]nc2N1",9.15
"CHEMBL270262","COc1ccc(-c2ccc(/C=C3\SC(=S)NC3=O)o2)c([N+](=O)[O-])c1",5.25
"CHEMBL2207938","O=C1CC(c2ccco2)Sc2ccccc2N1Cc1ccccc1",4.11
"CHEMBL1809107","O=c1[nH]cc(-c2ccc(N3CCOCC3)cc2)c2sc(-c3ccncc3)cc12",6.3
"CHEMBL464381","CC1=C(O)[C@@H](C/C(C)=C/CCC(C)/C=C/C=C(\C)CCCc2ccoc2)OC1=O",5.72
"CHEMBL489845","C=CCOc1ccc2c(C3=C(c4cn(C)c5ccc(Br)cc45)C(=O)NC3=O)coc2c1",7.32
"CHEMBL4641672","O=C(Nc1cc(-c2cn(C3CCOCC3)c3cnccc23)ccn1)N1CCOCC1",4.33
"CHEMBL1091081","CCCC(=O)Nc1n[nH]c2cc(Cl)c(-c3ccc([N+](=O)[O-])cc3)cc12",7.75
"CHEMBL388978","CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4",6.7
"CHEMBL1448","O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1O",4.11
"CHEMBL2435289","Cn1cc(-c2nc(-c3cn(C)c4ncccc34)cs2)c2cc(F)ccc21",4.45
"CHEMBL404689","CC(C)(C)n1c(=O)n(-c2ccccc2)c2nc(Nc3ccccc3)ncc21",5.62
"CHEMBL485745","Fc1ccc(-c2nn3ccccc3c2-c2ccncc2)cc1",5.66
"CHEMBL604712","CC(C)(C)C(=O)N1Cc2c(NC(=O)c3cc(F)cc(F)c3)n[nH]c2C1(C)C",5.44
"CHEMBL3933598","COc1ccnc(-c2cnc(N)c(C(=O)Nc3ncccc3N3CCC(C)(N)CC3)n2)c1C#N",5.62
"CHEMBL3818247","CN1C(=O)COc2c1cnc1ccc(Sc3nnc4c(F)cc(-c5cnn(C)c5)cn34)cc21",4.79
"CHEMBL1630434","Oc1ccc(Nc2ncnc3[nH]cnc23)cc1CN(CCCl)CCCl",7.97
"CHEMBL1096636","CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(OCCCCN)cc21",4.52
"CHEMBL1164177","Cn1cncc1CNC(=O)c1ccc2cc(-c3n[nH]cc3-c3ccccc3)[nH]c2c1",6.27
"CHEMBL596364","OC(CCl)c1sc(Br)c(Br)c1Br",4.12
"CHEMBL318911","O=C1Cc2c([nH]c3c(Br)cccc23)-c2ccccc2N1",6.22
"CHEMBL260680","CN1CCC(CC(=O)Nc2n[nH]c3nc(-c4cccs4)c(Br)cc23)CC1",7.75
"CHEMBL181959","COc1ccc(-c2cc3c(NC(=O)C4CCCC4)ncnc3o2)cc1",7.52
"CHEMBL181856","COc1ccc(-c2cc3c(NC(=O)N4CCCC4)ncnc3o2)cc1",5.71
"CHEMBL2435287","Cn1cc(-c2csc(-c3c[nH]c4ccccc34)n2)c2cccnc21",4.4
"CHEMBL565612","CN1CCN(c2nc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c3ccccc3n2)CC1",6.06
"CHEMBL4449296","CSc1nc(-c2ccnc(NC(=O)C3CC3)c2)c(-c2ccc(F)cc2)n1C",5.75
"CHEMBL4640598","c1cc(-c2cn(C3CCOCC3)c3cnccc23)ccn1",4.35
"CHEMBL3652542","Cc1nc(C2CCOCC2)nc(Nc2n[nH]c3ncc(F)cc23)c1C",6.1
"CHEMBL4066219","CCCCCCCC(=O)NNC(=O)c1c(O)c2ccc(Cl)cc2n(Cc2ccccc2)c1=O",5.22
"CHEMBL322970","O=C1NC(=O)C(c2ccccc2[N+](=O)[O-])=C1Nc1ccc(O)c(Cl)c1",7.11
"CHEMBL181114","N[C@H]1CC[C@H](Nc2cc(Nc3ccc(S(=O)(=O)c4cccs4)cc3)n3ncc(Cl)c3n2)CC1",5.4
"CHEMBL6291","Cn1cc(C2=C(c3cn(CCCSC(=N)N)c4ccccc34)C(=O)NC2=O)c2ccccc21",8.55
"CHEMBL3827511","Cc1nc2ccccc2n1Cc1nnc(Nc2ccccc2Cl)s1",6.91
"CHEMBL340935","O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCOCCOCCOCCn1cc2c2cccnc21",7.77
"CHEMBL4208658","O=C1C(c2ccc3ccccc3c2)Oc2cc3c(cc2N1Cc1ccccc1)OCO3",5.16
"CHEMBL251886","COCCn1cc(-c2ccnc(Nc3ccccc3)n2)c2ccccc21",6.5
"CHEMBL2334799","CCCCCCCCCCCCCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCP(=O)(O)O)C(=O)N1CCC[C@@H]1C(=O)O",4.4
"CHEMBL1957085","COc1ccc(-c2ocnc2C(=O)NCc2ccncc2)cc1",7.1
"CHEMBL3110144","Cc1nn(-c2ccc(Cl)cc2Cl)c2c1c1c(c3cccn32)C(=O)NC1=O",6.62
"CHEMBL2386101","CNCCCn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cc(F)ccc21",6.7
"CHEMBL2386096","O=C1NC(=O)C(c2cn(CCO)c3ccc(F)cc23)=C1c1coc2ccccc12",8.32
"CHEMBL2022412","Br.c1ccc(-c2n/c(=N\Cc3cccnc3)sn2-c2cccc3ccccc23)cc1",5.7
"CHEMBL143525","CC(=O)c1ccc(C(=O)CCl)s1",4.3
"CHEMBL388978","CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4",7.05
"CHEMBL3091530","Cn1c(N2CCO[C@H](c3ccc(F)cc3)C2)nc(-c2ccncc2)cc1=O",7.11
"CHEMBL191384","N#C/C(=C1/Nc2ccccc2S1)c1ccnc(NCCc2cccnc2)n1",7.4
"CHEMBL3735730","O=C([O-])c1ccc(CN2CCC(CNC(=O)c3n[nH]c4ccc(Br)cc34)CC2)o1.[Na+]",6.68
"CHEMBL3093051","Cn1c(N(CCCCN)CCc2ccccc2)nc(-c2ccncc2)cc1=O",6.89
"CHEMBL3093050","Cn1c(NCC(O)c2ccccc2)nc(-c2ccncc2)cc1=O",7.64
"CHEMBL2037482","CCCCCCCCCCCC(=O)NNC(=O)c1c(O)c2ccccc2n(CC)c1=O",5.55
"CHEMBL268202","C1=C(c2nccc3c2[nH]c2ccccc23)C2CCN3CCCC/C=C\C/C=C/1[C@@H]1N4CCCC/C=C\[C@H]4C[C@]21C3",5.27
"CHEMBL2391129","O=[N+]([O-])c1ccccc1-c1ccc(CSc2nnc(-c3ccc4c(c3)OCCO4)o2)cc1",7.05
"CHEMBL2391119","COc1ccc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCO5)o3)cc2)cc1",7.12
"CHEMBL102714","Cn1cc(C2=C(c3ccc(Cl)cc3Cl)C(=O)NC2=O)c2ccccc21",7.47
"CHEMBL143743","Cc1sc(C(=O)CCl)cc1C(=O)CCl",5.3
"CHEMBL464381","CC1=C(O)[C@@H](C/C(C)=C/CCC(C)/C=C/C=C(\C)CCCc2ccoc2)OC1=O",5.59
"CHEMBL1096634","CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(OC[C@H](N)c3ccccc3)cc21",5.96
"CHEMBL346551","O=C1NC(=O)C(c2ccccc2)=C1Nc1ccccc1",6.23
"CHEMBL158885","O=C1NC(=O)C(c2ccccc2[N+](=O)[O-])=C1Nc1cc(Cl)c(O)c(Cl)c1",7.28
"CHEMBL3093039","O=c1cc(-c2ccncc2)nc(-c2ccccc2)[nH]1",5.75
"CHEMBL1093390","CCCC(=O)Nc1n[nH]c2cc(-c3ccc(O)cc3)c(-c3ccc(O)cc3)cc12",7.25
"CHEMBL1084682","CCCC(=O)Nc1n[nH]c2cc(-c3cc(Cl)cc(Cl)c3)ccc12",5.27
"CHEMBL407981","CCN1CCN(CCCC(=O)Nc2n[nH]c3nc(-c4ccc(O)cc4)c(Br)cc23)CC1",8.4
"CHEMBL4592870","COc1cccc(CCC(=O)Nc2cc(-c3[nH]c(SC)nc3-c3ccc(F)cc3)ccn2)c1",6.33
"CHEMBL3735522","COCCN1CCC(CNC(=O)c2n[nH]c3ccc(-c4cncc(OC)c4)cc23)CC1",6.1
"CHEMBL77267","c1c[nH]c2cc(-c3ccc(C4OCCO4)cc3)nc-2n1",4.7
"CHEMBL2062563","CC(=O)Nc1ccc2ccn(-c3cc(NC4CC4)n4ncc(C#N)c4n3)c2c1",6.89
"CHEMBL469509","COc1ccc(-c2coc3ccc(-c4nnc(SCc5ccc(OC)c(C(F)(F)F)c5)o4)cc23)cc1",7.6
"CHEMBL1276127","O=C1Nc2ccccc2/C1=C1/Nc2ccccc2C1=O",8.4
"CHEMBL359999","COc1cc(Nc2nccc(-c3cnn4ncccc34)n2)cc(OC)c1",7.9
"CHEMBL3978908","Cc1cc2c(cc1Br)NC(=O)/C2=N\NC(=O)c1ccccc1O",4.8
"CHEMBL4456469","O=C1NC(=S)N/C1=C/c1ccc(-c2ccccc2Cl)o1",6.04
"CHEMBL362588","O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cccc13)CN(C(=O)N1CCCCC1)CC2",8.7
"CHEMBL2048667","CS(=O)(=O)Nc1ccc(CCNC(=O)c2ccnc3[nH]c(-c4ccc(F)cc4)nc23)cc1",7.36
"CHEMBL75680","CCCCc1c(-c2ccc(O)cc2)[nH]c2nccnc12",5.82
"CHEMBL142764","O=C(CCl)c1ccc(Br)s1",5
"CHEMBL141190","O=C(CCl)c1csc(C(=O)CCl)c1",5.82
"CHEMBL1081128","COc1cccc(C2=C(c3cn(C)c4cc(C)ccc34)C(=O)NC2=O)c1",7.46
"CHEMBL2024375","Br.FC(F)(F)c1ccc(-c2n/c(=N\Cc3cccnc3)sn2-c2ccccc2)cc1",5.8
"CHEMBL2391121","N#Cc1cccc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCO5)o3)cc2)c1",7.54
"CHEMBL2064520","COC(=O)c1ccc(CSc2nnc(-c3ccc4c(c3)OCCO4)o2)cc1",7.44
"CHEMBL288064","Ic1cccc(CSc2nnc(-c3ccncc3)o2)c1",6.1
"CHEMBL4293305","O=C(O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCNc1c2c(nc3ccccc13)CCCC2",6.57
"CHEMBL50894","O=C1Cc2c([nH]c3ccc([N+](=O)[O-])cc23)-c2ccccc2N1",7.7
"CHEMBL1809111","Cn1cc(-c2ccc(N3CCOCC3)cc2)c2sc(-c3ccncc3)cc2c1=O",6.6
"CHEMBL1834325","CC(C)[C@H]1COc2c(NCCNc3ccccn3)c(F)c(N)c3c(=O)c(C(=O)O)cn1c23",7.12
"CHEMBL308455","CCCc1nn(-c2cccc(OC)c2)c2ncnc(N/N=C/c3ccncc3)c12",8
"CHEMBL3736458","CCCC(=O)NCCCN1CCC(CNC(=O)c2n[nH]c3ccc(OC)cc23)CC1",6.12
"CHEMBL2312646","CN1CCC(NC(=O)c2cnc(NCc3cc(Cl)ccc3Cl)nc2NC2CCCC2)CC1",4.52
"CHEMBL3410108","Cn1nc(C(N)=O)cc1-c1ccnc(NC(=O)C2CC2)c1",7.62
"CHEMBL254582","Cc1cccc(N2CCN(CCCNC(=O)c3nc(-c4cccnc4)no3)C(C)C2)c1",4.77
"CHEMBL3699445","COc1cc(C2=C(c3cn(CCCNC(=O)C(N)CC(C)C)c4ccccc34)C(=O)NC2=O)cc(OC)c1OC",6.68
"CHEMBL256367","O=C(NCCCN1CCN(c2cccc(Cl)c2)CC1)c1nc(-c2ccncc2)no1",5.4
"CHEMBL63414","COc1cccc(-n2nc(C(C)C)c3c(N/N=C/c4ccncc4)ncnc32)c1",7.5
"CHEMBL78264","c1ccc2c(-c3cc4[nH]ccnc-4n3)cccc2c1",4.57
"CHEMBL119932","N#Cc1ccc2c(c1)-c1[nH]c3ccccc3c1CC(=O)N2",5.89
"CHEMBL319467","NS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1",7.4
"CHEMBL2312652","CN1CCC(NC(=O)c2cnc(Nc3cc(Cl)cc(Cl)c3)nc2N[C@@H]2COC[C@H]2O)CC1",4.52
"CHEMBL253770","O=C1Nc2ccc(Br)cc2/C1=C1/Nc2ccccc2/C1=N\O",8.3
"CHEMBL3401130","Cn1c(N2CCO[C@H]3CCC[C@@H]32)nc(-c2ccncc2F)cc1=O",7.46
"CHEMBL3091532","Cn1c(N2CCO[C@@H](c3ccc(F)cc3)C2)nc(-c2ccncc2Cl)cc1=O",6.37
"CHEMBL4452731","COc1ccc(CNC(=O)Nc2nc3ccc(C(C)=O)cc3[nH]2)cc1",6.58
"CHEMBL1630436","CSc1nc(N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(Cl)c(=O)[nH]1",5.62
"CHEMBL1630445","O=C(O)CCN(CCC(=O)O)c1ccc(/C=C2\SC(=S)NC2=O)cc1",6.58
"CHEMBL317150","CCc1cccc2c3c([nH]c12)-c1ccccc1NC(=O)C3",6.16
"CHEMBL37811","Fc1cccc(CSc2nnc(-c3ccncc3)o2)c1",5.85
"CHEMBL388978","CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4",7.42
"CHEMBL4071797","CCCCCCCCCCCC(=O)NNC(=O)c1c(O)c2ccccc2n(C)c1=O",5.14
"CHEMBL3670690","O=C(NCc1ccccc1)Nc1ccc2c(c1)OCO2",7.42
"CHEMBL400239","Fc1ccccc1-c1cc(Nc2ccccc2)n2ncc(Br)c2n1",4.88
"CHEMBL2048671","CS(=O)(=O)Nc1ccc(CCNC(=O)c2ccnc3[nH]c(-c4cccs4)nc23)cc1",7.92
"CHEMBL4161596","O=C(Nc1cc(-c2ccc(O)cc2)cc2[nH]ncc12)c1ccccn1",5.8
"CHEMBL4580131","Nc1nccc(-c2ccccc2)c1/N=C/c1ccnc(NC(=O)C2CC2)c1",6.2
"CHEMBL4454448","Nc1ncc(-c2ccncc2)cc1/N=C/c1ccnc(NC(=O)C2CC2)c1",7.42
"CHEMBL513576","Fc1cccc(SCc2nnc(-c3ccc4c(c3)CCO4)o2)c1",6.17
"CHEMBL472249","FC(F)(F)c1cccc(CSc2nnc(-c3ccc4c(c3)CCO4)o2)c1",7.17
"CHEMBL576165","Cc1ccc(-c2ccc3occ(-c4ccc(C(N)=O)cc4)c3c2)o1",7.16
"CHEMBL2312649","CN1CCC(NC(=O)c2cnc(Nc3cc(Cl)cc(Cl)c3)nc2NC2CCC(N(C)C)CC2)CC1",4.52
"CHEMBL412142","Cc1c[nH]c(-c2cnc(NCCNc3ccc(C#N)cn3)nc2-c2ccc(Cl)cc2Cl)n1",7.52
"CHEMBL4216522","O=C1C(c2cccc3ccccc23)Oc2cc3c(cc2N1Cc1ccccc1)OCO3",5.19
"CHEMBL3827702","Cc1nc2ccccc2n1Cc1nnc(Nc2ccc(Cl)cc2)s1",6.84
"CHEMBL77697","N#Cc1ccc(-c2cc3[nH]ccnc-3n2)cc1",5.32
"CHEMBL4204473","Cc1ccc(CN2C(=O)C(c3cccc4ccccc34)Oc3ccccc32)cc1",4.3
"CHEMBL4280203","O=C(NCc1ccccn1)c1ccc(C2CC(=O)N(Cc3ccccc3[N+](=O)[O-])c3ccccc3S2)cc1",4.12
"CHEMBL3884319","CC1(C)C(=O)N([C@H]2CCc3c(O)cccc32)c2nc(Nc3ccccc3)ncc21",5.53
"CHEMBL66510","CCOc1cccc(-n2ncc3c(N/N=C/c4ccncc4)ncnc32)c1",7
"CHEMBL260231","O=C(Nc1n[nH]c2nc(-c3cccs3)c(Br)cc12)C1CC1",7.41
"CHEMBL2024371","Br.COc1ccc(-c2n/c(=N\CCO)sn2-c2ccccc2)cc1",5.92
"CHEMBL1288549","O=C1NC(=O)/C(=C/c2cccc3c2OCO3)N1",6.86
"CHEMBL4287484","O=C(NCc1ccco1)c1ccc(C2CC(=O)N(Cc3ccccc3[N+](=O)[O-])c3ccccc3S2)cc1",4.57
"CHEMBL4855201","O=C(Nc1cccc(OCC2CCN(Cc3ccccc3)CC2)c1)c1ccnc(NC(=O)C2CC2)c1",5.01
"CHEMBL419054","N#C/C=C/c1ccc2c(c1)-c1[nH]c3ccc(C(F)(F)F)cc3c1CC(=O)N2",6.4
"CHEMBL112483","Nc1nonc1-n1nnc(C(=O)NCc2ccncc2)c1CN1CCCCC1",5.03
"CHEMBL414128","O=C1CCCN2[C@@H](CC1)C[C@]13CN4CCCC/C=C\CC[C@](O)(C=C(c5nccc6c5[nH]c5c(OS(=O)(=O)c7ccc(Br)cc7)cccc56)C1CC4)[C@H]23",4.64
"CHEMBL4571942","CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)C3CCC(=O)C3)c2)[nH]1",7.14
"CHEMBL3652547","Cc1cc(Nc2n[nH]c3ncc(F)cc23)nc(C2CCOCC2)n1",7.52
"CHEMBL309152","COc1cccc(-n2ncc3c(N/N=C/c4ccc(NC(=O)CCN(C)C)cc4)ncnc32)c1",8.3
"CHEMBL67310","Brc1cccc(-n2ncc3c(N/N=C/c4ccncc4)ncnc32)c1",6.6
"CHEMBL564450","COc1cc(C2=C(c3cn(CCN4CCN(C)CC4)c4ccccc34)C(=O)NC2=O)c2occc2c1",9.85
"CHEMBL105477","CN1CCOCCN(C)CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CC1",8.22
"CHEMBL4802108","CCCn1cnc(C2C=C(C3=C(c4noc5ccccc45)C(=O)NC3=O)c3ccccc32)c1",9.14
"CHEMBL3398195","Cn1cc(C2=C(c3nnc4ccccn34)C(=O)NC2=O)c2cc(Cl)ccc21",7.13
"CHEMBL3911800","O=C1NC(=O)/C(=C/c2ccncc2)S1",5.85
"CHEMBL4174355","O=C1NC(=O)/C(=C/c2ccc(O)c([N+](=O)[O-])c2)S1",5.04
"CHEMBL4102920","Cc1ccc(S(=O)(=O)N2CCN(c3nc(-c4ccncn4)cc(=O)n3C)[C@H](C)C2)cc1",7.72
"CHEMBL4075525","CCOc1ccccc1C1CN(c2nc(-c3ccncc3)cc(=O)n2C)CCN1.Cl",7.6
"CHEMBL4289419","N#Cc1ccc(C2CC(=O)N(Cc3ccccc3[N+](=O)[O-])c3ccccc3S2)cc1",4.35
"CHEMBL225519","O=C1NCCc2[nH]c(-c3ccncc3)cc21",6.66
"CHEMBL249165","CSc1cc(NCc2cccnc2)n2ncc(Br)c2n1",5.93
"CHEMBL2207943","CN1C(=O)CC(c2cccs2)Sc2ccccc21",3.32
"CHEMBL4539700","Nc1nccc(-c2ccc(F)cc2)c1/N=C/c1ccnc(NC(=O)C2CC2)c1",5.92
"CHEMBL4578996","Cc1csc(-c2cnc(N)c(NC(=O)c3ccnc(NC(=O)C4CC4)c3)c2)c1",6.66
"CHEMBL1834320","COc1c(NCCNc2ccccn2)c(F)c(N)c2c(=O)c(C(=O)O)cn(C)c12",6.57
"CHEMBL1834322","C[C@@H]1COc2c(NCCNc3ccccn3)c(F)c(N)c3c(=O)c(C(=O)O)cn1c23",6.25
"CHEMBL4449662","O=C(CNC(=O)c1ccc2[nH]cc(-c3ccncc3)c2c1)NCCc1c[nH]c2ccccc12",4.47
"CHEMBL143090","O=C(CCl)c1ccc(Cl)cc1",5.6
"CHEMBL106072","O=C(CBr)c1ccc([N+](=O)[O-])cc1",5.7
"CHEMBL318471","O=C1Cc2c([nH]c3c(Cl)cccc23)-c2ccccc2N1",6.7
"CHEMBL1086639","CCCC(=O)Nc1n[nH]c2cc(-c3cccc(O)c3)ccc12",7.03
"CHEMBL1801629","O=C(c1ccccn1)C(Br)Br",5.6
"CHEMBL4294709","NC(=O)c1ccccc1CN1C(=O)CC(c2ccc(C(=O)NCc3ccccc3)cc2)Sc2ccccc21",4
"CHEMBL3699446","COc1cc(C2=C(c3cn(CCCO)c4ccccc34)C(=O)NC2=O)cc(OC)c1OC",5.47
"CHEMBL1957100","COc1ccc(-c2ocnc2C(=O)NCc2ccncc2)nc1Cl",5.5
"CHEMBL120355","Nc1ccc2[nH]c3c(c2c1)CC(=O)Nc1ccccc1-3",4.92
"CHEMBL409503","NCC1(Cc2ccc(Cl)cc2)CCN(c2ncnc3[nH]cnc23)CC1",5.77
"CHEMBL2064538","COC[C@@H]1COc2ccc(-c3nnc(SCc4ccc(-c5ccccc5C#N)cc4)o3)cc2O1",6.12
"CHEMBL597754","CNC(=O)c1nn(C)c2c1CCc1cnc(NC3CCN(C(=O)C4CCN(S(C)(=O)=O)CC4)CC3)nc1-2",6.45
"CHEMBL407980","O=C(Nc1n[nH]c2nc(-c3cccs3)c(Br)cc12)C1CCCC1",8.15
"CHEMBL322970","O=C1NC(=O)C(c2ccccc2[N+](=O)[O-])=C1Nc1ccc(O)c(Cl)c1",7.05
"CHEMBL3408213","Cn1cc(-c2ccc(-c3cncc(Cl)c3N3CCC4(CCNC4=O)CC3)cc2)cn1",6.16
"CHEMBL111620","O=C1NC(=O)C(c2cn(CCCO)c3ncccc23)=C1c1ncc(C(F)(F)F)cc1Cl",7.58
"CHEMBL4472042","Cc1ccc(-c2cnc(N)c(NC(=O)c3ccnc(NC(=O)C4CC4)c3)c2)cc1",6.9
"CHEMBL178737","O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cccc13)CN(C(=O)N1CCOCC1)CC2",8.59
"CHEMBL4793635","Cc1ccc(Nc2cc(-c3noc(-c4ccc(NS(=O)(=O)c5ccc(C(C)(C)C)cc5)cc4)n3)ccn2)cc1",5.34
"CHEMBL3736599","COc1ccc2[nH]nc(C(=O)NCC3CCN(Cc4ccc(C(=O)O)nc4)CC3)c2c1",6.5
"CHEMBL318471","O=C1Cc2c([nH]c3c(Cl)cccc23)-c2ccccc2N1",6.7
"CHEMBL319373","COc1cc2c(cc1OC)-c1[nH]c3ccc(Br)cc3c1CC(=O)N2",7
"CHEMBL4518634","CCOC(=O)c1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)C3CC3)c2)[nH]1",6.05
"CHEMBL2048659","CCS(=O)(=O)Nc1ccc(CCNC(=O)c2ccnc3[nH]c(-c4ccc(F)cc4)nc23)cc1",8.4
"CHEMBL2048673","O=C(NCCc1cccnc1Cl)c1ccnc2[nH]c(-c3ccoc3)nc12",8.05
"CHEMBL4214903","Cc1cc2c(cc1Br)NC(=O)/C2=N\NC(N)=S",5.22
"CHEMBL4085521","CCCCCCCCCCCC(=O)NNC(=O)c1c(O)c2cc(Br)ccc2n(CC)c1=O",5.7
"CHEMBL4066075","N#Cc1cccc2c(-c3ccnc(N)c3)c[nH]c12",4.86
"CHEMBL4105346","Cl.Cn1c(N2CCN[C@@H](c3ccc(Cl)cc3)C2)nc(-c2ccncn2)cc1=O",8.92
"CHEMBL3735154","COc1ccc2[nH]nc(C(=O)NCC3CCN(Cc4ccnc(C(=O)O)c4)CC3)c2c1",6.57
"CHEMBL4212986","O=C1NC(=S)S/C1=C\c1cc(/N=N/c2ccccc2)ccc1O",5.4
"CHEMBL1957229","COc1ccc(-c2ocnc2C(=O)NCc2ccnc(C)n2)cc1Cl",5.7
"CHEMBL403233","O[C@]12C=C(c3nccc4c3[nH]c3ccccc34)[C@@H]3CCN(CCCC/C=C\CC1)C[C@@]31C[C@@H]3/C=C\CCCCN3[C@@H]21",4.99
"CHEMBL4175809","COc1ccc(/C=C2\SC(=O)NC2=O)c(O)c1",5.15
"CHEMBL3763944","COc1cc(/C=C/C(O)=C/C(=O)/C=C/c2ccc(OCc3ccccc3)cc2)ccc1O",6.05
"CHEMBL4634634","C[C@@H]1C[C@H]1C(=O)N1CCN(c2cnc(C#N)c(-c3cnn(C)c3)n2)C[C@H]1C",4.55
"CHEMBL4641587","COc1ccc(NC(=O)c2ccc(NC3=C(c4ccc(OC)cc4)C(=O)NC3=O)cc2)cc1",7.05
"CHEMBL4639781","Fc1ccccc1-n1cc(CSc2nnc(Cn3c(C(F)(F)F)nc4ccccc43)o2)nn1",6.57
"CHEMBL4632385","Cc1ccc2[nH]nc(C(=O)NCC3CCN(C(=O)Nc4ccccc4)CC3)c2c1",6.19
"CHEMBL4278287","COc1ccc2nc3c(c(NCCCNC(=O)c4sc(-c5ccnc(NC(=O)C6CC6)c5)nc4OC)c2c1)CCCC3",7.19
"CHEMBL495751","CCN(CC)CCNC(=O)c1cccc(Nc2nccc(-c3cnn4ncccc34)n2)c1",7.7
"CHEMBL40493","Nc1c[nH]c2ncc(-c3ccccc3)cc12",4.64
"CHEMBL489422","Cn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cc(Br)ccc21",8.15
"CHEMBL105620","CN1CCOCCOCCN(C)CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CC1",8.1
"CHEMBL4643895","CCc1ccc(-n2cc(CSc3nnc(Cn4c(C(F)(F)F)nc5ccccc54)o3)nn2)cc1",6.41
"CHEMBL3735779","COc1ccc2[nH]nc(C(=O)NCC3CCN(Cc4nc(C(=O)O)cs4)CC3)c2c1",6.77
"CHEMBL259925","Nc1n[nH]c2cnc(-c3ccccc3)cc12",5.9
"CHEMBL3929715","O=C(/C=C/c1cnc2[nH]cc(-c3ccccc3)c2c1)NCCc1ccncc1",7.36
"CHEMBL4082385","COc1cc(F)ccc1C1CN(c2nc(-c3ccncc3)cc(=O)n2C)CCN1C.Cl",7.25
"CHEMBL4561377","Cc1ccc(-c2ccc(/C=C3/SC(=N)NC3=O)o2)c([N+](=O)[O-])c1",6.5
"CHEMBL3954062","CC1(N)CCN(c2cccnc2NC(=O)c2nc(-c3ncccc3OC(F)(F)F)cnc2N)CC1",5.68
"CHEMBL4073837","Cn1c(N2CCNC(c3ccccc3Cl)C2)nc(-c2ccncn2)cc1=O",8.59
"CHEMBL4076461","COc1cc(F)ccc1C1CN(c2nc(-c3ccncn3)cc(=O)n2C)CCN1C.Cl",7.58
"CHEMBL4751957","O=C(Nc1cccc(C(F)(F)F)c1)O[C@@H]1CO[C@@H]2[C@@H](Nc3nccc(-c4ccc5c(c4)OCO5)n3)CO[C@H]12",5.97
"CHEMBL3735681","COc1ccc2[nH]nc(C(=O)NCC3CCN(CCNS(C)(=O)=O)CC3)c2c1",6
"CHEMBL3736600","O=C(O)c1ccc(CN2CCC(CNC(=O)c3n[nH]c4ccc(Br)cc34)CC2)o1",6.68
"CHEMBL3735154","COc1ccc2[nH]nc(C(=O)NCC3CCN(Cc4ccnc(C(=O)O)c4)CC3)c2c1",6.35
"CHEMBL4633727","O=C(NC1CCOCC1)c1n[nH]c2ccc(-c3cccc(F)c3F)cc12",7.66
"CHEMBL3969156","COc1cc(C2=C(c3cn(CCO)c4ccccc34)C(=O)NC2=O)cc(OC)c1OC",8.52
"CHEMBL4799661","CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCOCc1cn(CCNc2c3c(nc4ccc(OC)cc24)CCCC3)nn1",7.51
"CHEMBL1834321","COc1c(NCCNc2ccccn2)c(F)c(N)c2c(=O)c(C(=O)O)cn(CCC(C)C)c12",4.8
"CHEMBL362558","O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cc(F)cc13)CN(C(=O)N1CCCCC1)CC2",8.89
"CHEMBL2048681","COc1cccc(-c2nc3c(C(=O)Nc4cnccc4C)ccnc3[nH]2)c1",8.52
"CHEMBL2048684","COc1ccncc1NC(=O)c1ccnc2[nH]c(-c3cccc(Cl)c3)nc12",8.7
"CHEMBL160598","COc1ccc(C2=C(Nc3ccc(SC)cc3)C(=O)NC2=O)cc1",6.61
"CHEMBL3971275","O=C(CNC(=O)c1cnc2[nH]cc(C(=O)c3ccccc3)c2c1)NCCc1c[nH]c2ccccc12",4.8
"CHEMBL4093852","CCCCCCCCCCCC(=O)NNC(=O)c1c(O)c2cc(F)ccc2[nH]c1=O",5.24
"CHEMBL102714","Cn1cc(C2=C(c3ccc(Cl)cc3Cl)C(=O)NC2=O)c2ccccc21",8.08
"CHEMBL360340","COc1ccc(-c2cc3c(NC(=O)C4CCCCC4)ncnc3o2)cc1",5.74
"CHEMBL2048674","O=C(Nc1cccnc1)c1ccnc2[nH]c(-c3ccsc3)nc12",7.89
"CHEMBL4277269","O=C1CC(c2ccc(-c3ccccc3)cc2)Sc2ccccc2N1Cc1ccccc1[N+](=O)[O-]",4.29
"CHEMBL4067532","Cn1c(N2CCNC(c3cccc(Cl)c3)C2)nc(-c2ccncn2)cc1=O",8.96
"CHEMBL4782211","CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCOCCOCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O",6.98
"CHEMBL50894","O=C1Cc2c([nH]c3ccc([N+](=O)[O-])cc23)-c2ccccc2N1",8.4
"CHEMBL3545157","O=c1sn(-c2cccc3ccccc23)c(=O)n1Cc1ccccc1",5.75
"CHEMBL558512","O=C1NC(=O)C(n2ccc3ncccc32)=C1c1cn(CCn2ccnc2)c2ccccc12",6.58
"CHEMBL4859660","Nc1ncc(-c2cccc([N+](=O)[O-])c2F)cc1-c1ccc2c(c1)CCNC2=O",4.01
"CHEMBL4749204","CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCCCCCCCn1cc(COc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)nn1",7.08
"CHEMBL4757470","CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCOCC#Cc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O",7.71
"CHEMBL3734985","COc1ccc2[nH]nc(C(=O)NCC3CCN(Cc4ccc(Cl)cc4Cl)CC3)c2c1",5.86
"CHEMBL4279439","CCCN(C(=O)Nc1cccc(C(=O)O)c1)C1CCc2nc(NCc3ccc(C(=O)O)cc3)sc2C1",4.94
"CHEMBL122899","O=c1[nH]c(=O)c2cc[nH]c2[nH]1",6.16
"CHEMBL3919644","COc1cc(C2=C(c3cn(CCCN)c4ccccc34)C(=O)NC2=O)cc(OC)c1OC",6.89
"CHEMBL3736396","COCCN1CCC(CNC(=O)c2n[nH]c3ccc(-c4ccccc4C)cc23)CC1",6.24
"CHEMBL4095172","Cn1c(N2CCNC(c3ccccc3Br)C2)nc(-c2ccncc2)cc1=O",7.89
"CHEMBL4076186","COc1cc(F)ccc1C1CN(c2nc(-c3ccncn3)cc(=O)n2C)CCN1.Cl",7.36
"CHEMBL4788108","COc1nc(-c2ccnc(NC(=O)C3CC3)c2)sc1C(=O)NCCCCCCNC(=O)COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O",6.62
"CHEMBL4791065","CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCOCCOCCOCCOCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O",7.16
"CHEMBL2177161","CN1CCN(S(=O)(=O)c2ccc(-c3cnc(N)c(C(=O)Nc4cccnc4)n3)cc2)CC1",8.3
"CHEMBL4473730","O=C(Nc1cc(-c2[nH]c(CCc3ccccc3)nc2-c2ccc(F)cc2)ccn1)C1CC1",6.88
"CHEMBL1682853","Cn1c(N2CCCC(c3ccccc3)C2)cc(-c2ccncn2)cc1=O",6.94
"CHEMBL4129219","COc1ccccc1Nc1ncc(F)c(-c2ccc(C(=O)O)c(C(C)C)c2)n1",5.1
"CHEMBL361196","O=C(Nc1ncnc2oc(-c3cccnc3)cc12)C1CC1",8.3
"CHEMBL1272270","CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)C3CC3)c2)n1C",6.2
"CHEMBL4648941","FC(F)(F)c1nc2ccccc2n1Cc1nnc(SCc2cn(-c3cccnc3)nn2)o1",6.82
"CHEMBL3545157","O=c1sn(-c2cccc3ccccc23)c(=O)n1Cc1ccccc1",7.11
"CHEMBL4077010","Cn1cc(-c2ccncc2)c2ccncc21",5.32
"CHEMBL4172211","O=C(Nc1cc(-c2ccc(O)cc2)cc2[nH]ncc12)C1CC1",6.2
"CHEMBL4456961","COc1ccccc1-c1nc(C(N)=O)[nH]c1-c1ccnc(NC(=O)C2CC2)c1",6.58
"CHEMBL4096984","Cn1c(N2CCNC(c3ccc(F)cc3)C2)nc(-c2ccncn2)cc1=O",8.07
"CHEMBL4532931","COc1ccc(CNC(=O)Nc2nc3ccc(C(=O)CBr)cc3s2)cc1",6.11
"CHEMBL103009","COc1ccc(C(=O)CBr)cc1",6
"CHEMBL4547931","COc1ccc(CCC(=O)Nc2cc(-c3[nH]c(SC)nc3-c3ccc(F)cc3)ccn2)cc1",6.27
"CHEMBL3410111","CC(C)Oc1nc(-c2ccnc(NC(=O)C3CC3)c2)ncc1C(N)=O",9.08
"CHEMBL4452831","COc1ccc(CNC(=O)Nc2nc3ccc(C(C)=O)cc3s2)cc1",5.65
"CHEMBL388978","CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4",7.28
"CHEMBL326688","CN(C)CCCn1cc(C2=C(c3cccc4ccccc34)C(=O)NC2=O)c2cccnc21",6.85
"CHEMBL4748212","O=[N+]([O-])c1cccc(S(=O)(=O)Nc2ccc(-c3nc(-c4ccnc(Nc5ccc(OC(F)(F)F)cc5)c4)no3)cc2)c1",5.08
"CHEMBL1809116","O=c1[nH]cc(-c2cccc(Cl)n2)c2sc(-c3ccncc3)cc12",5.4
"CHEMBL4798419","CNC(=O)c1sc(-c2ccnc(NC(=O)CNCCCCCCCCNc3c4c(nc5ccccc35)CCCC4)c2)nc1OCC1CC1",7.21
"CHEMBL4634867","O=C(NCC1CCOC1)c1n[nH]c2ccc(-c3cccc(F)c3F)cc12",7.58
"CHEMBL4064316","CC(C)n1cc(-c2ccncc2)c2ccncc21",6.18
"CHEMBL157141","O=C1NC(=O)C(c2ccccc2Cl)=C1Nc1ccc(O)c(Cl)c1",6.82
"CHEMBL158208","COc1ccc(C2=C(Nc3cccc(Cl)c3)C(=O)NC2=O)cc1",6.81
"CHEMBL4787590","CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCc1cn(CCNc2c3c(nc4ccc(OC)cc24)CCCC3)nn1",7.43
"CHEMBL284861","Cn1sc(=O)n(Cc2ccccc2)c1=O",5.7
"CHEMBL3410110","COc1nc(-c2ccnc(NC(=O)C3CC3)c2)ncc1C(N)=O",8.23
"CHEMBL4873162","O=C(NCC1CCN(Cc2ccccc2)CC1)c1n[nH]c2ccc(-c3cccnc3)cc12",7.02
"CHEMBL4203924","O=S(=O)(c1ccccc1)N1CC(c2cccc3ccccc23)Oc2ccccc21",5.39
"CHEMBL4764558","NC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCC1CCN(Cc2ccc(F)cc2)CC1",7.42
"CHEMBL2177142","COc1cc(C2=C(c3c[nH]c4ccncc34)C(=O)NC2=O)cc(OC)c1OC",7.3
"CHEMBL4294290","O=C(NCc1ccc(Br)cc1)c1ccc(C2CC(=O)N(Cc3ccccc3[N+](=O)[O-])c3ccccc3S2)cc1",4.6
"CHEMBL4279152","CCN(CC)C(=O)c1ccc(C2CC(=O)N(Cc3ccccc3[N+](=O)[O-])c3ccccc3S2)cc1",4.05
"CHEMBL388978","CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4",7.82
"CHEMBL4207719","O=C1NC(=O)N(c2ccccc2)/C1=C/Nc1ccc([N+](=O)[O-])cc1",5.63
"CHEMBL4279567","CS(=O)(=O)Nc1ccccc1CN1C(=O)CC(c2ccc(C(=O)NCc3cccc(Cl)c3)cc2)Sc2ccccc21",4.77
"CHEMBL4753139","CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCC1CCN(Cc2ccccc2F)CC1",7.85
"CHEMBL4749550","NC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCC1CCN(Cc2ccccn2)CC1",6.71
"CHEMBL471474","COc1cc(O)c2c(c1)[C@H]1O[C@@H]1C[C@H](O)[C@H](O)C(=O)/C=C\C[C@H](C)OC2=O",4.95
"CHEMBL4216137","O=C1C(c2cccc3ccccc23)Oc2ccccc2N1Cc1ccc(F)cc1",5.27
"CHEMBL3401115","CC(C)C1CN(c2nc(-c3ccncc3F)cc(=O)n2C)CCO1",7.77
"CHEMBL4792401","CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(-c3nc(-c4ccnc(Nc5ccc(OC(F)(F)F)cc5)c4)no3)cc2)cc1",5.12
"CHEMBL4787169","CNC(=O)c1sc(-c2ccnc(NC(=O)CNCCNc3c4c(nc5ccccc35)CCCC4)c2)nc1OC(C)C",7.14
"CHEMBL3545157","O=c1sn(-c2cccc3ccccc23)c(=O)n1Cc1ccccc1",6.86
"CHEMBL4166095","O=C(/C=C/c1ccc(O)c(O)c1)c1cccnc1",4.61
"CHEMBL1231352","CN(C)c1nc2ccc1CCCCn1cc(c3ccccc31)C1=C(C(=O)NC1=O)c1cn(c3ccccc13)CCC2",8.52
"CHEMBL4867249","O=C(Nc1cncc(OCC2CCN(Cc3ccccc3Cl)CC2)c1)c1ccnc(NC(=O)C2CC2)c1",7.1
"CHEMBL388978","CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4",8.29
"CHEMBL4878234","O=C(Nc1nccc2c1[nH]c1cc(OC(F)(F)F)ccc12)C1CC1",5.12